ergo
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Implementation of TDHF electron dynamics, explicitly propagating the electron density in time in the precence of a time-dependent electric field. More...
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Functions | |
void | do_tdhf_dynamics (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const Molecule &molecule, const Molecule &extraCharges, const SCF::MatOptions &matOpts, const JK::ExchWeights &CAM_params, const JK::Params &J_K_params, const symmMatrix &FockMatrix, const symmMatrix &densityMatrix, const symmMatrix &S_symm, const triangMatrix &invCholFactor, const ED::Params ¶ms) |
Implementation of TDHF electron dynamics, explicitly propagating the electron density in time in the precence of a time-dependent electric field.
void do_tdhf_dynamics | ( | const BasisInfoStruct & | basisInfo, |
const IntegralInfo & | integralInfo, | ||
const Molecule & | molecule, | ||
const Molecule & | extraCharges, | ||
const SCF::MatOptions & | matOpts, | ||
const JK::ExchWeights & | CAM_params, | ||
const JK::Params & | J_K_params, | ||
const symmMatrix & | FockMatrix, | ||
const symmMatrix & | densityMatrix, | ||
const symmMatrix & | S_symm, | ||
const triangMatrix & | invCholFactor, | ||
const ED::Params & | params | ||
) |
References Atom::charge, compute_exp_of_matrix(), compute_h_core_matrix_sparse(), compute_operator_matrix_sparse_symm(), compute_U_X_Udagger(), Atom::coords, ComplexMatrix::copy(), do_output(), get_curr_electric_field(), get_Fock_matrix_in_ort_basis(), Molecule::getAtom(), Molecule::getNoOfAtoms(), ComplexMatrix::im, ComplexMatrix::initialize(), SCF::MatOptions::inversePermutationHML, LOG_AREA_ED, LOG_CAT_ERROR, LOG_CAT_INFO, ED::Params::max_time, BasisInfoStruct::noOfBasisFuncs, SCF::MatOptions::permutationHML, Util::TimeMeter::print(), ComplexMatrix::re, ComplexMatrix::rescale_im(), SCF::MatOptions::size_block_info, template_blas_fabs(), ED::Params::timestep, mat::transpose(), and vectorLength().
Referenced by es_run().